ipconazole_RRR_CONF17_water

Title:	ipconazole_RRR_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436669
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF17_water
Cl	6.228603	1.053476	-0.243092
O	-2.178288	-0.870382	-1.474279
N	-2.718805	1.391809	0.316752
N	-2.916688	1.732833	-0.961406
N	-2.648170	3.565421	0.292056
C	-1.774600	-0.912860	-0.121765
C	-1.961126	-2.359114	0.464090
C	-0.245347	-0.642727	-0.003117
C	-0.544428	-2.870070	0.742046
C	0.238471	-1.610060	1.067825
C	-2.840754	-3.315658	-0.348727
C	-2.657090	0.005333	0.741092
C	0.226182	0.801130	0.185134
C	-2.774540	-4.725538	0.236045
C	-4.299670	-2.870152	-0.397522
C	1.723445	0.897824	0.088343
C	-2.557002	2.492310	1.045176
C	2.351423	0.879496	-1.155136
C	2.521706	0.969459	1.225849
C	3.732131	0.927680	-1.268106
C	3.905876	1.018029	1.135381
C	-2.859194	3.041523	-0.925776
C	4.499553	0.994691	-0.115531
H	-2.446006	-2.249387	1.444314
H	0.169304	-0.995910	-0.955243
H	-0.122708	-3.345362	-0.150029
H	-0.521271	-3.608947	1.543130
H	-0.016413	-1.242173	2.068255
H	1.318937	-1.757062	1.044525
H	-2.454471	-3.364500	-1.371600
H	-2.299281	0.008442	1.770210
H	-3.674228	-0.390203	0.758485
H	-0.090880	1.182564	1.158527
H	-0.213632	1.446360	-0.579769
H	-2.388558	0.048608	-1.704787
H	-3.429605	-5.401154	-0.317454
H	-1.770387	-5.148356	0.196714
H	-3.099623	-4.738289	1.279687
H	-4.726352	-2.823613	0.608245
H	-4.900110	-3.580809	-0.969057
H	-4.428702	-1.893656	-0.860946
H	-2.386251	2.469768	2.109732
H	1.754309	0.830008	-2.058014
H	2.061045	0.988535	2.206046
H	4.200052	0.915677	-2.243062
H	4.508838	1.073847	2.031429
H	-2.979663	3.636064	-1.817403

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.734745
O2	C6	1.412113
O2	H35	0.970510
N3	C17	1.329618
N3	C12	1.451271
N3	N4	1.337588
N4	C22	1.310437
N5	C22	1.342429
N5	C17	1.314180
C6	C8	1.557454
C6	C7	1.571518
C6	C12	1.538307
C7	H24	1.099085
C7	C11	1.532773
C7	C9	1.531460
C8	H25	1.096913
C8	C13	1.530523
C8	C10	1.522081
C9	H27	1.090051
C9	C10	1.518778
C9	H26	1.095239
C10	H28	1.095978
C10	H29	1.090669
C11	C15	1.526202
C11	H30	1.094472
C11	C14	1.527778
C12	H32	1.091477
C12	H31	1.089551
C13	C16	1.503501
C13	H33	1.092481
C13	H34	1.093085
C14	H36	1.091755
C14	H38	1.093174
C14	H37	1.090250
C15	H41	1.088557
C15	H40	1.091885
C15	H39	1.093522
C16	C18	1.393173
C16	C19	1.391500
C17	H42	1.078399
C18	C20	1.386160
C18	H43	1.083597
C19	C21	1.387973
C19	H44	1.083217
C20	H45	1.081496
C20	C23	1.386310
C21	H46	1.081472
C21	C23	1.384839
C22	H47	1.078420

Solvation input


CPCM Dielectric	-0.03068676Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15904157	Eh
Nuclear Repulsion	2106.27537870	Eh
Electronic Energy	-3506.43442027	Eh
One Electron Energy	-6096.51214877	Eh
Two Electron Energy	2590.07772850	Eh
Potential Energy	-2795.42161151	Eh
Kinetic Energy	1395.26256994	Eh
Virial Ratio	2.00350935
Dispersion correction	-0.026544209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.77146	33.84885	-0.92261
y	-27.70029	26.97308	-0.72721
z	5.22039	-3.57545	1.64495
μ [Debye]			5.13789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15904157	Eh
Final Single Point Energy	-1400.18558578
CPCM Dielectric	-0.03068676	Eh
Nuclear Repulsion	2106.2753787	Eh
Dispersion correction	-0.026544209	Eh

Report data

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